Dear EasyBuilders, we are currently trying to use the CP2k config that is shipped with the easyconfigs, more specifically CP2K-6.1-foss-2019a.eb. Unfortunately, we are seeing a lot of runtime issues with this version. Also the CP2K regression test suite is not very happy. This is the summary we get:
Summary of the regression tester run from 2019-09-11_13-29-39 using Linux-x86-64-foss popt Number of FAILED tests 288 Number of WRONG tests 559 Number of CORRECT tests 2203 Number of NEW tests 17 Total number of tests 3067 -------------------------------------------------------------------------- Number of LEAKING tests 0 Number of memory leaks 0 -------------------------------------------------------------------------- When looking at the error_summary, we see mostly "SCF not converged" (55 cases) and "tr(Ap_j*p_j) < 0" (51 cases). I'm curious if other users see the same or if it has something to do with our environment? We are on CentOS 7.6 and have Xeon Gold (Skylake EP) on these compute nodes. We would be happy for any help or suggestions. Best Greetings -- Dipl.-Inf. André Gemünd, Leiter IT-S Fraunhofer-Institute for Algorithms and Scientific Computing [email protected] Tel: +49 2241 14-2193 /C=DE/O=Fraunhofer/OU=SCAI/OU=People/CN=Andre Gemuend
